Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 20 of 24 for “"chemical dynamics"”.
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Memory and fluctuations in chemical dynamics
… Frenkel Hamiltonians from snapshots of molecular dynamics simulations of organic semiconductors. Direct electronic structure calculations on these snapshots encode the nuclear fluctuations of the chromophores in the material and how they couple to excitons, but at enormous cost. I discuss how the …
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Excited State Chemical Dynamics: Beyond the Born-Oppenheimer Approximation
… using the tools of non-adiabatic molecular dynamics will be built up from the full molecular Hamiltonian and associated quantum mechanical equation of motion. This common formalism, from which all of the approximate methods emerge, is rst presented in detail. The working equations for these …
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On the chemical dynamics of the central nervous system
Title page, contents and abstract only. The complete thesis in print form is available from the University Library.
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The chemical dynamics of XeF₂ and Xe(F₂) reactions with Si(100)
… chapter describes experiments investigating the chemical dynamics of the reaction of a beam of XeF2 with Si(100). The scattered intensities and the time-of-flight distributions of the reaction products XeF2, XeF, and Xe are measured as a function of coverage and scattering angle, as is the …
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The use of chirped pulse millimeter-wave spectroscopy in chemical dynamics and kinetics
.Chirped-pulse millimeter wave (CPmmW) spectroscopy is a revolutionary technique that has taken advantage of advances in electronics to give high signal to noise broadband rotational spectra in a very short period of time that provides meaningful line intensities. We have implemented this technique …
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Potential energy function development and dynamics of energy transfer and fragmentation for collisions of protonated peptide ions with organic surfaces
… property has been used to prepare microarrays. Chemical dynamics simulations give near quantitative energy transfer probabilities for projectile ion collisions with surfaces as compared to experimental results, and there is substantial interest to extend this work to soft-landing. However, to …
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Theoretical studies of the dynamics of gas-phase and gas/surface atom+alkane reactions and of the structure and dynamics of water confined between hydrophobic surfaces
Comprehension of reactive chemical dynamics in the gas phase and at the gas/organic-surface interface and non-reactive dynamics at the interface between hydrophobic surfaces and water requires an understanding of the fundamental atomic and molecular interactions that undergird these important …
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Charge Transfer Reactions in Porous Materials
… leading to significant changes in their chemical dynamics. In this dissertation, the effects of confinement on chemical behavior are studied. By understanding how the properties of a material affect functionality, the rational design of porous materials for applications such as catalysis …
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The Investigation of the Low Temperature Combustion of Mesitylene and Tert-Amyl Methyl Ether by Synchrotron Photoionization Mass Spectrometry
… the combustion experiments performed at the Chemical Dynamics Beamline of the Advanced Light Source (ALS) located at the Lawrence Berkeley National Laboratories (LBNL). The need for renewable fuel sources, the need for the study of their combustion in the contexts of homogenous charge …
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Trace gas imaging in the atmosphere with a Fabry-Pérot interferometer - a case study for sulfur dioxide
… gas imaging allows the direct assessment of chemical dynamics, transport and mixing processes and is therefore desired in atmospheric physics and chemistry. For instance, the application of imaging measurements at trace gas point sources can substantially improve the determination of emission …
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The Investigation and Characterization of the Reaction of 2-Methylfuran and 2-Methyl-3-Buten-2-Ol with O(3P) and the Photodissociation of Xylyl Bromide Isomers
… 2-methylfuran, in combustion experiments at the Chemical Dynamics Beamline held at the Advanced Light Source of the Lawrence Berkley National Laboratory. The oxidation of these fuels were initiated through O(<sup>3</sup>P) and the combustion experiments were analyzed using a multiplexed chemical …
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Spectroscopy and rational chemical design of single emitters for quantum photonics
… objects of fundamental photophysics and local chemical dynamics to technologically relevant building blocks in optical quantum information processing (QIP). This thesis mirrors this development by bridging classical photo-physical studies of single emitters and their rational chemical design …
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Sensitivity and Memory in Physics and Biology
… thermodynamic quantities. Applied to biochemical networks, these results extend and unify a patchwork of prior biophysics results on the energetic costs of sharp biochemical switches, accurate sensors, and molecular discrimination—revealing their common origin in the perturbation theory …
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Homodyne High-harmonic Spectroscopy: Coherent Imaging of a Unimolecular Chemical Reaction
… generation to probe femtosecond (femto=10^-15) chemical dynamics for the first time. Thanks to the coherence imposed by the strong driving laser field, homodyne detection of attosecond pulses from excited molecules undergoing dynamics is achieved, the signal from unexcited molecules acting as …
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Robust spectral representations and model inference for biological dynamics
… from whole animal behavior to single-cell dynamics to spatiotemporal gene expression. Transforming these high-dimensional data into effective low-dimensional models is an essential theoretical challenge to enable the characterization, comparison, and prediction of dynamics both within and …
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Dissipative Matsubara Dynamics
The two most widely used path-integral chemical dynamics methods are Ring-polymer molecular dynamics (RPMD) and Centroid molecular dynamics (CMD). Both of these were originally proposed as heuristic approximations, which were justified by analytic limits and empirical evidence.In 2015, the …
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Seawater circulation in coastal aquifers : processes and impacts
This thesis explores the subterranean domain of chemical cycling in coastal oceans abutting permeable aquifers, where transport through sediments is dominated by advection, rather than diffusion. We investigate the mechanisms by which seawater circulates in the subsurface over a range of …
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Quantum-classical and semiclassical path integral methods for condensed phase dynamics
Chemical dynamics are essentially quantum mechanical processes. A great variety of chemical processes such as electron transfer and energy relaxation occur in condensed phase, reactants and products embedding in a non-reactive solution/environment. Therefore, quantum dynamics in condensed phase is …
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Hydrochemical dynamics on sub-Antarctic Marion Island
… change, investigations into isotopic and hydrochemical dynamics on sub-Antarctic islands are limited. To address this, the Soft Plume River on sub-Antarctic Marion Island was sampled daily along an altitudinal gradient during an intense high-resolution 16-day field campaign in April/May 2015. …
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Ecophysiological effects of high concentrations of iron and other heavy metals on Eriophorum angustifolium Honck. and Phragmites australis (Cav.) Trin ex steudel.
… dissolved iron. This work investigates the chemical dynamics of selected metal toxins, in particular Fe in relation to concentration in the substrate and uptake b y Eriophorum augustifolium, and Phragmites australis taken from mine populations (Parys Mountain, Anglesey and Crymlyn Bog , …
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